3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine

C22H20N3OS+ — CID 509170

IUPAC3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2cccc(OCc3ccccc3)c2)s1
InChIInChI=1S/C22H19N3OS/c23-22-24-21(19-11-5-2-6-12-19)25(27-22)15-18-10-7-13-20(14-18)26-16-17-8-3-1-4-9-17/h1-14,23H,15-16H2/p+1
InChIKeyKCBZOLQRFOBAMT-UHFFFAOYSA-O
MW374.49 g/mol
LogP4.31
Rot. Bonds6

About 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine

3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509170) has the molecular formula C22H20N3OS+ and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509170
Molecular FormulaC22H20N3OS+
Molecular Weight374.49 g/mol
Exact Mass374.13
IUPAC Name3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2cccc(OCc3ccccc3)c2)s1
InChIInChI=1S/C22H19N3OS/c23-22-24-21(19-11-5-2-6-12-19)25(27-22)15-18-10-7-13-20(14-18)26-16-17-8-3-1-4-9-17/h1-14,23H,15-16H2/p+1
InChIKeyKCBZOLQRFOBAMT-UHFFFAOYSA-O
XLogP4.31
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-Bis(3-methoxyphenyl)-1,2,4-thiadiazole
CID 56837846
1-Benzyl-3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 155528665
5-[4-[[3-(Trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-thiadiazole
CID 2739733
3-(3-Methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 43556066
3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine
CID 166629347
3-(3-Phenoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 43556136
5-[4-[(4-Fluorophenoxy)methyl]phenyl]-1,2,4-thiadiazole
CID 2739732
5-[4-[(2-Fluorophenyl)methyl]-3-methylpiperazin-1-yl]-3-(3-methoxyphenyl)-1,2,4-thiadiazole
CID 68500062
3-(4-Fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 68533943
3-(4-Fluorophenyl)-5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 71186194
2-fluoro-N'-methyl-3-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]methoxy]benzenecarboximidamide
CID 123209301
4-Morpholin-4-yl-6-(3-phenylmethoxyphenyl)-1,3,5-triazin-2-amine
CID 162397412

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine (CID 509170) is 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine is Nc1nc(-c2ccccc2)[n+](Cc2cccc(OCc3ccccc3)c2)s1.
What is the InChIKey of 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is KCBZOLQRFOBAMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3OS/c23-22-24-21(19-11-5-2-6-12-19)25(27-22)15-18-10-7-13-20(14-18)26-16-17-8-3-1-4-9-17/h1-14,23H,15-16H2/p+1.
What are the key properties of 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine?
3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 374.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(3-phenylmethoxyphenyl)methyl]-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).